3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine

C19H19ClF3N3O3 — CID 156736239

IUPAC3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
SMILESCCC1CC(Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3
InChIKeyPVANEQDJUOVYGU-UHFFFAOYSA-N
MW429.83 g/mol
LogP5.49
Rot. Bonds5

About 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine

3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine (PubChem CID 156736239) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine.

Molecular Properties

Compound Name3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
PubChem CID156736239
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
SMILESCCC1CC(Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3
InChIKeyPVANEQDJUOVYGU-UHFFFAOYSA-N
XLogP5.49
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(5-Fluoro-2-methoxyphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 25181925
5-Nitro-2-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}pyridine
CID 57647141
(2S)-4-(3-chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 57762340
N4-[(trans-4-aminocyclohexyl)methyl]-N2-[5-chloro-2-(trifluoromethoxy)benzyl]-5-nitropyrimidine-2,4-diamine
CID 57885651
4-(3-Chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 68246682
5-(2-(5-fluoro-2-(((R)-tetrahydrofuran-3-yl)oxy)phenyl)pyrrolidin-1-yl)-2-nitropyridine
CID 118590347
5-[2-[5-Fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]-2-nitropyridine
CID 118590348
5-((2R,4S)-4-fluoro-2-(5-fluoro-2-(((S)-tetrahydrofuran-3-yl)oxy)phenyl)pyrrolidin-1-yl)-2-nitropyridine
CID 118590583
5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]-2-nitropyridine
CID 118590585
5-[(4S)-4-fluoro-2-[5-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine
CID 118595422
5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]pyrrolidin-1-yl]-2-nitropyridine
CID 121486091
1-(5-Chloro-2-pyridinyl)-4-[3-[2-(trifluoromethyl)phenoxy]propyl]piperazine
CID 123160619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The IUPAC name of 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine (CID 156736239) is 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine.
What is the SMILES notation for 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The canonical SMILES for 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine is CCC1CC(Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The InChIKey is PVANEQDJUOVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3.
What are the key properties of 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine has a molecular weight of 429.83 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine is sourced from PubChem (CID 156736239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).